1-[6-(oxan-2-yloxy)hexanoyl]-2-sulfanylidenepyrimidin-4-one

C15H22N2O4S — CID 166950090

IUPAC1-[6-(oxan-2-yloxy)hexanoyl]-2-sulfanylidenepyrimidin-4-one
SMILESO=C(CCCCCOC1CCCCO1)n1ccc(=O)[nH]c1=S
InChIInChI=1S/C15H22N2O4S/c18-12-8-9-17(15(22)16-12)13(19)6-2-1-4-10-20-14-7-3-5-11-21-14/h8-9,14H,1-7,10-11H2,(H,16,18,22)
InChIKeyFQTPIOQATZGXBE-UHFFFAOYSA-N
MW326.42 g/mol
LogP2.65
Rot. Bonds7

About 1-[6-(oxan-2-yloxy)hexanoyl]-2-sulfanylidenepyrimidin-4-one

1-[6-(oxan-2-yloxy)hexanoyl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 166950090) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is 1-[6-(oxan-2-yloxy)hexanoyl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-[6-(oxan-2-yloxy)hexanoyl]-2-sulfanylidenepyrimidin-4-one
PubChem CID166950090
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Name1-[6-(oxan-2-yloxy)hexanoyl]-2-sulfanylidenepyrimidin-4-one
SMILESO=C(CCCCCOC1CCCCO1)n1ccc(=O)[nH]c1=S
InChIInChI=1S/C15H22N2O4S/c18-12-8-9-17(15(22)16-12)13(19)6-2-1-4-10-20-14-7-3-5-11-21-14/h8-9,14H,1-7,10-11H2,(H,16,18,22)
InChIKeyFQTPIOQATZGXBE-UHFFFAOYSA-N
XLogP2.65
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

13-[(2S)-oxan-2-yl]oxytridecan-2-one
CID 129363277
14-(oxan-2-yloxy)tetradecanoic acid
CID 54500619
methyl 6-(oxan-2-yloxy)hexanoate
CID 10955377
methyl 4-[12-(oxan-2-yloxy)dodecoxy]benzoate
CID 67066837
phenyl 4-(oxan-2-yloxy)butanoate
CID 86032233
8-(oxan-2-yloxy)octyl benzoate
CID 11551737
7-(oxan-2-yloxy)-1-phenylheptan-3-one
CID 14472634
[7-(oxan-2-yloxy)-2-oxoheptyl]phosphonic acid
CID 70606312
2-[5-[5-(oxan-2-yloxy)pentoxy]pentoxy]oxane
CID 155771365
6-(oxan-2-yloxy)hexyl 4-hydroxybenzoate
CID 19959611
trimethyl-[13-(oxan-2-yloxy)tridecyl]silane
CID 86200856
8-(oxan-2-yloxy)octyl 4-methylbenzenesulfonate
CID 11361125

Frequently Asked Questions

What is the IUPAC name of 1-[6-(oxan-2-yloxy)hexanoyl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-[6-(oxan-2-yloxy)hexanoyl]-2-sulfanylidenepyrimidin-4-one (CID 166950090) is 1-[6-(oxan-2-yloxy)hexanoyl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-[6-(oxan-2-yloxy)hexanoyl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-[6-(oxan-2-yloxy)hexanoyl]-2-sulfanylidenepyrimidin-4-one is O=C(CCCCCOC1CCCCO1)n1ccc(=O)[nH]c1=S.
What is the InChIKey of 1-[6-(oxan-2-yloxy)hexanoyl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is FQTPIOQATZGXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S/c18-12-8-9-17(15(22)16-12)13(19)6-2-1-4-10-20-14-7-3-5-11-21-14/h8-9,14H,1-7,10-11H2,(H,16,18,22).
What are the key properties of 1-[6-(oxan-2-yloxy)hexanoyl]-2-sulfanylidenepyrimidin-4-one?
1-[6-(oxan-2-yloxy)hexanoyl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 326.42 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(oxan-2-yloxy)hexanoyl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 166950090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).